Theoretical And Computational Approaches To Predicting Ionic Liquid Properties

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Theoretical and Computational Approaches to Predicting Ionic Liquid Properties

Author : Aswathy Joseph
Publisher : Elsevier
ISBN 13 : 0128202815
Total Pages : 292 pages
Book Rating : 4.1/5 (282 download)

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Book Synopsis Theoretical and Computational Approaches to Predicting Ionic Liquid Properties by : Aswathy Joseph

Download or read book Theoretical and Computational Approaches to Predicting Ionic Liquid Properties written by Aswathy Joseph and published by Elsevier. This book was released on 2020-11-18 with total page 292 pages. Available in PDF, EPUB and Kindle. Book excerpt: Theoretical and Computational Approaches to Predicting Ionic Liquid Properties highlights new approaches to predicting and understanding ionic liquid behavior and selecting ionic liquids based on theoretical knowledge corroborated by experimental studies. Supported throughout with case studies, the book provides a comparison of the accuracy and efficiency of different theoretical approaches. Sections cover the need for integrating theoretical research with experimental data, conformations, electronic structure and non-covalent interactions, microstructures and template effects, thermodynamics and transport properties, and spectro-chemical characteristics. Catalytic and electrochemical properties are then explored, followed by interfacial properties and solvation dynamics. Structured for ease of use, and combining the research knowledge of a global team of experts in the field, this book is an indispensable tool for those involved with the research, development and application of ionic liquids across a vast range of fields. - Highlights new approaches for selecting ionic liquids by combining theoretical knowledge with experimental and simulation-based observations - Discusses how theoretical simulation can help in selecting specific anion-cation combinations to show enhanced properties of interest - Compares the accuracy and efficiency of different theoretical approaches for predicting ionic and liquid characteristics

Ionic Liquids

Author : Alexander Kokorin
Publisher : BoD – Books on Demand
ISBN 13 : 9533073497
Total Pages : 752 pages
Book Rating : 4.5/5 (33 download)

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Book Synopsis Ionic Liquids by : Alexander Kokorin

Download or read book Ionic Liquids written by Alexander Kokorin and published by BoD – Books on Demand. This book was released on 2011-02-28 with total page 752 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ionic Liquids (ILs) are one of the most interesting and rapidly developing areas of modern physical chemistry, technologies and engineering. This book, consisting of 29 chapters gathered in 4 sections, reviews in detail and compiles information about some important physical-chemical properties of ILs and new practical approaches. This is the first book of a series of forthcoming publications on this field by this publisher. The first volume covers some aspects of synthesis, isolation, production, modification, the analysis methods and modeling to reveal the structures and properties of some room temperature ILs, as well as their new possible applications. The book will be of help to chemists, physicists, biologists, technologists and other experts in a variety of disciplines, both academic and industrial, as well as to students and PhD students. It may help to promote the progress in ILs development also.

Sustainable Carbon Capture

Author : Humbul Suleman
Publisher : CRC Press
ISBN 13 : 1000537412
Total Pages : 383 pages
Book Rating : 4.0/5 (5 download)

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Book Synopsis Sustainable Carbon Capture by : Humbul Suleman

Download or read book Sustainable Carbon Capture written by Humbul Suleman and published by CRC Press. This book was released on 2022-02-16 with total page 383 pages. Available in PDF, EPUB and Kindle. Book excerpt: A comprehensive resource on different aspects of sustainable carbon capture technologies including recent process developments, environmentally friendly methods, and roadmaps for implementations. It discusses also the socio-economic and policy aspects of carbon capture and the challenges, opportunities, and incentives for change with a focus on industry, policy, and governmental sector. Through applications in various fields of environmental health, and four selected case studies from four different practical regimes of carbon capture, the book provides guidelines for sustainable and responsible carbon capture and addresses current and future global energy, environment, and climate concerns.

Polymers and Additives in Extreme Environments

Author : Johannes Karl Fink
Publisher : John Wiley & Sons
ISBN 13 : 1119851378
Total Pages : 530 pages
Book Rating : 4.1/5 (198 download)

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Book Synopsis Polymers and Additives in Extreme Environments by : Johannes Karl Fink

Download or read book Polymers and Additives in Extreme Environments written by Johannes Karl Fink and published by John Wiley & Sons. This book was released on 2021-09-08 with total page 530 pages. Available in PDF, EPUB and Kindle. Book excerpt: POLYMERS AND ADDITVES IN EXTREME ENVIRONMENTS Uniquely catalogs polymers and additives for uses in extreme applications such as in high or low pressure, high or low temperature, deep water and other special applications. The book includes chapters on aqueous environments including polymeric membranes for water purification and wastewater treatment; extreme pressure environments such as oils and lubricants for combustion engines as well as materials used for deep drilling such as surfactants, scale inhibitors, foaming agents, defoamers, propellants, fracturing fluids; extreme temperatures is subdivided in high and low temperature applications including gasketing materials, fuel tank sealants, expulsion bladders, fuel cell materials, and on the other hand, cold weather articles and thermoregulatory textiles; electrical applications include solar cell devices, triboelectric generators, fuel cell applications, electrochromic materials and batteries; medical applications include polymers for contact lenses, materials for tissue engineering, sophisticated drug delivery systems; aerospace applications include outer space applications such as low temperature and pressure, also cosmic rays, outgassing, and atomic erosion, as well as materials for electrostactic dissipative coatings and space suits; a final chapter detailing materials that are used in other extreme environments, such as adhesives, and polymeric concrete materials. Audience Materials and polymer scientists working in manufacturing and plastics, civil and mechanical engineers in various industries such as automotive, aircraft, space, marine and shipping, electronics, construction, electrical, etc. will find this book essential. The book will also serve the needs of engineers and specialists who have only a passing contact with polymers and additives in industrial setting need to know more.

Theoretical Insights Into the Electrochemical Properties of Ionic Liquid Electrolytes in Lithium-Ion Batteries

Author : Leila Maftoon-Azad
Publisher :
ISBN 13 : 9781003531821
Total Pages : 0 pages
Book Rating : 4.5/5 (318 download)

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Book Synopsis Theoretical Insights Into the Electrochemical Properties of Ionic Liquid Electrolytes in Lithium-Ion Batteries by : Leila Maftoon-Azad

Download or read book Theoretical Insights Into the Electrochemical Properties of Ionic Liquid Electrolytes in Lithium-Ion Batteries written by Leila Maftoon-Azad and published by . This book was released on 2024-11 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: "This book provides a concise overview of the use of ionic liquids as electrolytes in lithium-ion batteries (LIBs) from a theoretical and computational perspective. It focuses on computational studies to understand the behavior of lithium ions in different ionic liquids and to optimize the performance of ionic liquid-based electrolytes. Provides a thorough understanding of the theoretical and computational aspects of using ionic liquids as electrolytes in LIBs, including the evaluation and reproducibility of the theoretical paths. Includes an overview of different types of ionic liquids that can be used as electrolytes, their properties, and how they affect the performance of LIBs. Covers various computational methods such as density functional theory, molecular dynamics, and quantum mechanics that have been used to study the behavior of lithium ions in different solvents and to optimize the performance of ionic liquid-based electrolytes. Discusses recent advances such as new computational methods for predicting the properties of ionic liquid-based electrolytes, new strategies for improving the stability and conductivity of these electrolytes, and new approaches for understanding the kinetics and thermodynamics of redox reactions with ionic liquids. Suggests how theoretical insights can be translated into practical applications for improving performance and safety. Features case studies that demonstrate the practical applications of ionic liquid-based LIBs in various fields such as renewable energy storage and electric vehicles. This monograph will be of interest to engineers working on LIB optimization"--

Advances in Heterocyclic Chemistry

Author : Eric F.V. Scriven
Publisher : Elsevier
ISBN 13 : 0443193150
Total Pages : 296 pages
Book Rating : 4.4/5 (431 download)

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Book Synopsis Advances in Heterocyclic Chemistry by : Eric F.V. Scriven

Download or read book Advances in Heterocyclic Chemistry written by Eric F.V. Scriven and published by Elsevier. This book was released on 2023-02-07 with total page 296 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Heterocyclic Chemistry, Volume 139, the latest release in this definitive series on the field of heterocyclic chemistry, combines descriptive synthetic chemistry and mechanistic insights to yield an understanding on how chemistry drives the preparation and useful properties of heterocyclic compounds. Topics in this new release include Application of the Fischer indole synthesis in medicinal chemistry, Oxindole Synthesis via C-H Activation Methods, Ring-Closing Metathesis in the Synthesis of Fused Indole Structures, Synthesis of fuller heterocycles, The Literature of Heterocyclic Chemistry, Part XX, 2020, and Heterocyclic Zwitterions Based on Coupled Polymethines. - Presents what is considered to be the definitive serial in the field of heterocyclic chemistry - Serves as the go-to reference for organic chemists, polymer chemists and many biological scientists - Provides the latest comprehensive reviews written by established authorities in the field - Combines descriptive synthetic chemistry and mechanistic insights to enhance understanding on how chemistry drives the preparation and useful properties of heterocyclic compounds

Molecular Basics of Liquids and Liquid-Based Materials

Author : Katsura Nishiyama
Publisher : Springer Nature
ISBN 13 : 981165395X
Total Pages : 469 pages
Book Rating : 4.8/5 (116 download)

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Book Synopsis Molecular Basics of Liquids and Liquid-Based Materials by : Katsura Nishiyama

Download or read book Molecular Basics of Liquids and Liquid-Based Materials written by Katsura Nishiyama and published by Springer Nature. This book was released on 2022-01-03 with total page 469 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book sheds light on the molecular aspects of liquids and liquid-based materials such as organic or inorganic liquids, ionic liquids, proteins, biomaterials, and soft materials including gels. The reader discovers how the molecular basics of such systems are connected with their properties, dynamics, and functions. Once the use and application of liquids and liquid-based materials are understood, the book becomes a source of the latest, detailed knowledge of their structures, dynamics, and functions emerging from molecularity. The systems discussed in the book have structural dimensions varying from nanometers to millimeters, thus the precise estimation of structures and dynamics from experimental, theoretical, and simulation methods is of crucial importance. Outlines of the practical knowledge needed in research and development are helpfully included in the book.

Representation/prediction of Physico-chemical Properties of Ionic Liquids Through Different Computational Methods

Author : Mehdi Sattari
Publisher :
ISBN 13 :
Total Pages : 416 pages
Book Rating : 4.:/5 (927 download)

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Book Synopsis Representation/prediction of Physico-chemical Properties of Ionic Liquids Through Different Computational Methods by : Mehdi Sattari

Download or read book Representation/prediction of Physico-chemical Properties of Ionic Liquids Through Different Computational Methods written by Mehdi Sattari and published by . This book was released on 2014 with total page 416 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Theoretical Insights into the Electrochemical Properties of Ionic Liquid Electrolytes in Lithium-Ion Batteries

Author : Leila Maftoon-Azad
Publisher : CRC Press
ISBN 13 : 1040157610
Total Pages : 75 pages
Book Rating : 4.0/5 (41 download)

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Book Synopsis Theoretical Insights into the Electrochemical Properties of Ionic Liquid Electrolytes in Lithium-Ion Batteries by : Leila Maftoon-Azad

Download or read book Theoretical Insights into the Electrochemical Properties of Ionic Liquid Electrolytes in Lithium-Ion Batteries written by Leila Maftoon-Azad and published by CRC Press. This book was released on 2024-09-17 with total page 75 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a concise overview of the use of ionic liquids as electrolytes in lithium-ion batteries (LIBs) from a theoretical and computational perspective. It focuses on computational studies to understand the behavior of lithium ions in different ionic liquids and to optimize the performance of ionic liquid-based electrolytes. The main features of the book are as follows: • Provides a thorough understanding of the theoretical and computational aspects of using ionic liquids as electrolytes in LIBs, including the evaluation and reproducibility of the theoretical paths. • Covers various computational methods such as density functional theory, molecular dynamics, and quantum mechanics that have been used to study the behavior of lithium ions in different solvents and to optimize the performance of ionic liquid-based electrolytes. • Discusses recent advances such as new computational methods for predicting the properties of ionic liquid-based electrolytes, new strategies for improving the stability and conductivity of these electrolytes, and new approaches for understanding the kinetics and thermodynamics of redox reactions with ionic liquids. • Suggests how theoretical insights can be translated into practical applications for improving performance and safety. This monograph will be of interest to engineers working on LIB optimization.

The Structure of Ionic Liquids

Author : Ruggero Caminiti
Publisher : Springer Science & Business Media
ISBN 13 : 3319016989
Total Pages : 202 pages
Book Rating : 4.3/5 (19 download)

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Book Synopsis The Structure of Ionic Liquids by : Ruggero Caminiti

Download or read book The Structure of Ionic Liquids written by Ruggero Caminiti and published by Springer Science & Business Media. This book was released on 2013-11-09 with total page 202 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume describes the most recent findings on the structure of ILs interpreted through cutting-edge experimental and theoretical methods. Research in the field of ionic liquids (ILs) keeps a fast and steady pace. Since these new-generation molten salts first appeared in the chemistry and physics landscape, a large number of new compounds has been synthesized. Most of them display unexpected behaviour and possess stunning properties. The coverage in this book ranges from the mesoscopic structure of ILs to their interaction with proteins. The reader will learn how diffraction techniques (small and large angle X-Ray and neutron scattering, powder methods), X-Ray absorption spectroscopies (EXAFS/XANES), optical methods (IR, RAMAN), NMR and calorimetric methods can help the study of ILs, both as neat liquids and in mixtures with other compounds. It will enable the reader to choose the best method to suit their experimental needs. A detailed survey of theoretical methods, both quantum-chemical and classical, and of their predictive power will accompany the exposition of experimental ones. This book is a must read for postgraduate students, for post-docs, and for researchers who are interested in understanding the structural properties of ILs.

Ionic Liquids UnCOILed

Author : Kenneth R. Seddon
Publisher : John Wiley & Sons
ISBN 13 : 1118435001
Total Pages : 348 pages
Book Rating : 4.1/5 (184 download)

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Book Synopsis Ionic Liquids UnCOILed by : Kenneth R. Seddon

Download or read book Ionic Liquids UnCOILed written by Kenneth R. Seddon and published by John Wiley & Sons. This book was released on 2012-10-26 with total page 348 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ionic Liquids UnCOILed presents decisively important reviews on new processes and recent developments in ionic liquid technology with an emphasis on commercial applications in which ionic liquids are replacing, or may replace, processes currently using conventional solvents. Ranging from applied to theoretical, synthetic to analytical, and biotechnological to electrochemical, the book features eleven chapters written by an international group of key academic and industrial chemists, exercising the judicious evaluation which they are uniquely qualified to do. This book is a must for R&D chemists in industrial, governmental and academic laboratories, and for commercial developers of environmentally-friendly, sustainable processes.

Ionic Liquids further UnCOILed

Author : Natalia V. Plechkova
Publisher : John Wiley & Sons
ISBN 13 : 1118839617
Total Pages : 274 pages
Book Rating : 4.1/5 (188 download)

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Book Synopsis Ionic Liquids further UnCOILed by : Natalia V. Plechkova

Download or read book Ionic Liquids further UnCOILed written by Natalia V. Plechkova and published by John Wiley & Sons. This book was released on 2014-03-05 with total page 274 pages. Available in PDF, EPUB and Kindle. Book excerpt: Critical overviews from the front line of ionic liquids research Ionic Liquids Further UnCOILed: Critical Expert Overviews continues the discussion of new processes and developments in ionic liquid technology introduced in the first volume. Written by an international group of key academic and industrial chemists, this next book in the series includes eleven overviews of specific areas of ionic liquid chemistry including: Physicochemical properties of ionic liquids A patent survey Ionic liquid membrane technology Engineering simulations Molecular simulations The goal of this volume is to provide expert overviews that range from applied to theoretical, synthetic to analytical, and biotechnological to electrochemical, while also offering consistent abbreviations of ionic liquids throughout the text. The value of Ionic Liquids Further UnCOILed: Critical Expert Overviews lies in the authors’ expertise and their willingness to share it with the reader. Included in the book is insight into typical problems related to experimental techniques, selection of liquids, and variability of data—all of which were overseen by Professor Ken Seddon, one of the book’s editors and a world leader in ionic liquids. This book is a must read for R&D chemists in industrial, governmental, and academic laboratories, and for commercial developers of environmentally sustainable processes. It offers insight and appreciation for the direction in which the field is going, while also highlighting the best published works available, making it equally valuable to new and experienced chemists alike.

Ionic Liquid Design Using Molecular Simulation and Statistical Methods

Author : Wesley A. Beckner
Publisher :
ISBN 13 :
Total Pages : 97 pages
Book Rating : 4.:/5 (112 download)

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Book Synopsis Ionic Liquid Design Using Molecular Simulation and Statistical Methods by : Wesley A. Beckner

Download or read book Ionic Liquid Design Using Molecular Simulation and Statistical Methods written by Wesley A. Beckner and published by . This book was released on 2019 with total page 97 pages. Available in PDF, EPUB and Kindle. Book excerpt: Solicitous use of time is crucial for material design. In the material domain presented in this work, ionic liquids (ILs), there are theoretically 1014-18 possible pairwise molecular structures-too many to synthesize exhaustively.1,2 For this particular design problem, we turn to computational approaches. But even here an exhaustive approach is intractable. A method of deciding what system to simulate in the first place must be optimized. There are many deterministic and stochastic algorithms available for such search spaces. The Darwinian processes of evolutionary algorithms (EAs), work by mutating a candidate solution until it attains a desired fitness. In this case, the fitness is determined by a quantitative structure property relationship (QSPR) usually in the form of a machine learning (ML) model. Because the ML model is based on learning examples, it pairs well with the search strategy of an EA-starting molecular configurations for the EA are based on the same examples that have informed the ML model. When a particular solution deviates far from the training data (i.e. its molecular structure is different than the structures of the molecules in the training data) the uncertainty estimate in its property prediction is high. When this occurs, the EA solution can be simulated in MD to either: a) explore the structure landscape and inform/update the model or b) exploit the structure landscape because the prediction is close to our target. The holy grail, however, of any material design process is to operate on smooth featural or structural surfaces, and therefore be able to calculate explicit gradients to iterate toward the target property in question. Such a design process is explored through the generative capabilities of a class of stochastic neural networks-variational autoencoders-for the explicit rationalization of desired IL thermodynamic properties.

Nanotechnology-Based Industrial Applications of Ionic Liquids

Author : Inamuddin
Publisher : Springer Nature
ISBN 13 : 3030449955
Total Pages : 408 pages
Book Rating : 4.0/5 (34 download)

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Book Synopsis Nanotechnology-Based Industrial Applications of Ionic Liquids by : Inamuddin

Download or read book Nanotechnology-Based Industrial Applications of Ionic Liquids written by Inamuddin and published by Springer Nature. This book was released on 2020-09-03 with total page 408 pages. Available in PDF, EPUB and Kindle. Book excerpt: Numerous solvents used in chemical processes have poisonous and unsafe properties that pose significant ecological concerns ranging from atmospheric emissions to the contamination of water effluents. To combat these ecological threats, over the course of the past two decades, the field of green chemistry has grown to develop more natural reaction processes and techniques involving the use of nonconventional solvents to diminish waste solvent production and thus decrease negative impact on the environment. Ionic liquids in particular are more environmentally friendly substitutes to conventional solvents, and as such, have seen more widespread use in the past decade. They have been used in such processes as extraction, separation, purification of organic, inorganic, and bioinorganic compounds, reaction media in biochemical and chemical catalysis, green organic and drug synthesis, among other industrial applications. Thus, in proving themselves a suitable greener media for economic viability in chemical processes, ionic liquids are leading to more sustainable development. This edition explores the application of ionic liquids as a green solvent. It contains a state-of-the-art overview on ionic liquids as green solvents for chemical processes and techniques, as well as some of their useful industrial applications.

Handbook of Ionic Liquids

Author : Sanchayita Rajkhowa
Publisher : John Wiley & Sons
ISBN 13 : 3527350667
Total Pages : 533 pages
Book Rating : 4.5/5 (273 download)

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Book Synopsis Handbook of Ionic Liquids by : Sanchayita Rajkhowa

Download or read book Handbook of Ionic Liquids written by Sanchayita Rajkhowa and published by John Wiley & Sons. This book was released on 2024-03-11 with total page 533 pages. Available in PDF, EPUB and Kindle. Book excerpt: Handbook of Ionic Liquids A one-stop reference for researchers interested in ionic liquids and their applications Handbook of Ionic Liquids: Fundamentals, Applications, and Sustainability, constitutes an overview of the latest advances in ionic liquid chemistry. It offers a comprehensive summary of the development history of ionic liquids, their design, and the diverse array of applications—including green and sustainable synthesis, catalysis, drug development and medicine, biotechnology, materials science, and electrochemistry. The authors explain a variety of processes used to develop novel materials with ionic liquids and describe likely future developments using practical examples taken from contemporary research and development in the field. The book includes discussions of biomass conversion, CO2 capture, and more. You’ll also discover: A thorough introduction to the theory of ionic liquids, as well as their different types and recycling methods Comprehensive explorations of the physico-chemical properties of ionic liquids Practical discussions of ionic liquid synthesis and analysis, including green synthesis and heterocyclic chemistry applications Summary of the use of ionic liquids in materials science, including polymers, energy conversion, and storage devices Perfect for organic, catalytic, physical, analytical, and environmental chemists, Handbook of Ionic Liquids: Fundamentals, Applications, and Sustainability will also benefit electrochemists, materials scientists, and biotechnologists with an interest in ionic liquids and their application.

The Properties of Energetic Materials

Author : Mohammad Hossein Keshavarz
Publisher : Walter de Gruyter GmbH & Co KG
ISBN 13 : 3110740249
Total Pages : 245 pages
Book Rating : 4.1/5 (17 download)

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Book Synopsis The Properties of Energetic Materials by : Mohammad Hossein Keshavarz

Download or read book The Properties of Energetic Materials written by Mohammad Hossein Keshavarz and published by Walter de Gruyter GmbH & Co KG. This book was released on 2021-10-25 with total page 245 pages. Available in PDF, EPUB and Kindle. Book excerpt: For a chemist who is concerned with the synthesis of new energetic compounds, it is essential to be able to assess physical and thermodynamic properties, as well as the sensitivity, of possible new energetic compounds before synthesis is attempted. Various approaches have been developed to predict important aspects of the physical and thermodynamic properties of energetic materials including (but not limited to): crystal density, heat of formation, melting point, enthalpy of fusion and enthalpy of sublimation of an organic energetic compound. Since an organic energetic material consists of metastable molecules capable of undergoing very rapid and highly exothermic reactions, many methods have been developed to estimate the sensitivity of an energetic compound with respect to detonationcausing external stimuli such as heat, friction, impact, shock and electrostatic discharge. This book introduces these methods and demonstrates those methods which can be easily applied.

Ionic Liquids

Author : Rasmus Fehrmann
Publisher : Walter de Gruyter GmbH & Co KG
ISBN 13 : 3110582120
Total Pages : 175 pages
Book Rating : 4.1/5 (15 download)

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Book Synopsis Ionic Liquids by : Rasmus Fehrmann

Download or read book Ionic Liquids written by Rasmus Fehrmann and published by Walter de Gruyter GmbH & Co KG. This book was released on 2019-05-20 with total page 175 pages. Available in PDF, EPUB and Kindle. Book excerpt: The current book brings together the latest developments in the area of ionic liquids, including synthesis, purity control, toxicity, and scaling-up technologies. In addition, the authors explore the applications of ionic liquids in organic synthesis and catalysis, separation techniques and nanomaterials engineering. Written by key experts in the field, this book is an invaluable material for organic and green chemists in academia and industry.